GENERAL INFO

Title: 000147902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1368.87719142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.0638 -0.0294 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6020 -146.1376 -169.8095 13.5802 -1.9945 -0.5188

JOB |

Energies

Energy Value Units
SCF Done: -1368.87718091 Eh
Zero-point correction 0.408939 Eh
Thermal correction to Energy 0.439384 Eh
Thermal correction to Enthalpy 0.440329 Eh
Thermal correction to Gibbs Free Energy 0.342531 Eh
Sum of electronic and zero-point Energies -1368.468242 Eh
Sum of electronic and thermal Energies -1368.437796 Eh
Sum of electronic and thermal Enthalpies -1368.436852 Eh
Sum of electronic and thermal Free Energies -1368.534650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.0490 0.0500 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3848 -150.5856 -166.5791 -10.8247 6.8651 -7.8184

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